CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194124_s0 (2536700)

Formula C₂₅H₂₆N₂O₃S₂

MW 466.61

InChIKey WLCORIOMUBTJSS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 5.7439

PSA 112.18

MR 134.828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.95957

PM7_Total_Energy_ev -5032.91562

PM7_Electronic_Energy_ev -47492.17789

PM7_Dipole_Debye 1.62434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 426.59

PM7_COSMO_Volue_cubic_ang 582.69

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.822604928017719

OPENEYE_Name 3-[(2~{S})-3-(2-methoxyphenyl)-4-oxo-thiazolidin-2-yl]-~{N}-[4-(2-thienyl)butyl]benzamide

SMILES c1ccc(c(c1)N2C(=O)CSC2c3cccc(c3)C(=O)NCCCCc4cccs4)OC

Canonical_SMILES COc1ccccc1N1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCc1cccs1

InChI 1/C25H26N2O3S2/c1-30-22-13-3-2-12-21(22)27-23(28)17-32-25(27)19-9-6-8-18(16-19)24(29)26-14-5-4-10-20-11-7-15-31-20/h2-3,6-9,11-13,15-16,25H,4-5,10,14,17H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H26N2O3S2/c1-30-22-13-3-2-12-21(22)27-23(28)17-32-25(27)19-9-6-8-18(16-19)24(29)26-14-5-4-10-20-11-7-15-31-20/h2-3,6-9,11-13,15-16,25H,4-5,10,14,17H2,1H3,(H,26,29)/t25-/m0/s1

AuxInfo 1/1/N:21,1,2,23,24,3,4,5,6,22,9,7,8,25,11,10,19,12,13,16,14,15,17,18,20,27,26,28,29,30,31,32/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2;s4;;d4;s5d10;d6s10;d7;d8s14;d9;;s12;s17;s13;;s16;s22;s23;s24;s14s17s20;s18s25;d17;d18;s15s21;s11s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:1.7625,-2.536,0;2.7578,-2.4385,0;3.3226,2.6924,0;-3.3692,9.8553,0;2.8209,3.5575,0;2.8191,1.8223,0;1.1757,-1.7263,0;3.1704,-1.5219,0;-3.162,8.8755,0;1.3174,2.6914,0;-2.5014,10.3521,0;1.8209,3.5614,0;1.814,1.8174,0;1.5883,-.8097,0;2.5877,-.7028,0;-2.1663,8.7673,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;3.9931,.3095,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;2.9982,.2091,0;-1.7564,9.6845,0;.5007,1.5426,0;1.5573,-2.992,0;3.0494,-2.8446,0;3.8226,2.6926,0;-3.8255,10.0598,0;3.0714,3.9902,0;3.0699,1.3898,0;.6783,-1.7773,0;3.668,-1.4731,0;-3.4974,8.5047,0;.8174,2.6933,0;-2.4488,10.8493,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;4.0434,-.188,0;3.9429,.807,0;4.4906,.3597,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;

Duplicates CHEMBL5194124_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194124_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194124_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194124_s0.sdf

Formula	C₂₅H₂₆N₂O₃S₂
MW	466.61
InChIKey	WLCORIOMUBTJSS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	5.7439
PSA	112.18
MR	134.828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.95957
PM7_Total_Energy_ev	-5032.91562
PM7_Electronic_Energy_ev	-47492.17789
PM7_Dipole_Debye	1.62434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	426.59
PM7_COSMO_Volue_cubic_ang	582.69
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.822604928017719
OPENEYE_Name	3-[(2~{S})-3-(2-methoxyphenyl)-4-oxo-thiazolidin-2-yl]-~{N}-[4-(2-thienyl)butyl]benzamide
SMILES	c1ccc(c(c1)N2C(=O)CSC2c3cccc(c3)C(=O)NCCCCc4cccs4)OC
Canonical_SMILES	COc1ccccc1N1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCc1cccs1
InChI	1/C25H26N2O3S2/c1-30-22-13-3-2-12-21(22)27-23(28)17-32-25(27)19-9-6-8-18(16-19)24(29)26-14-5-4-10-20-11-7-15-31-20/h2-3,6-9,11-13,15-16,25H,4-5,10,14,17H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H26N2O3S2/c1-30-22-13-3-2-12-21(22)27-23(28)17-32-25(27)19-9-6-8-18(16-19)24(29)26-14-5-4-10-20-11-7-15-31-20/h2-3,6-9,11-13,15-16,25H,4-5,10,14,17H2,1H3,(H,26,29)/t25-/m0/s1
AuxInfo	1/1/N:21,1,2,23,24,3,4,5,6,22,9,7,8,25,11,10,19,12,13,16,14,15,17,18,20,27,26,28,29,30,31,32/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2;s4;;d4;s5d10;d6s10;d7;d8s14;d9;;s12;s17;s13;;s16;s22;s23;s24;s14s17s20;s18s25;d17;d18;s15s21;s11s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:1.7625,-2.536,0;2.7578,-2.4385,0;3.3226,2.6924,0;-3.3692,9.8553,0;2.8209,3.5575,0;2.8191,1.8223,0;1.1757,-1.7263,0;3.1704,-1.5219,0;-3.162,8.8755,0;1.3174,2.6914,0;-2.5014,10.3521,0;1.8209,3.5614,0;1.814,1.8174,0;1.5883,-.8097,0;2.5877,-.7028,0;-2.1663,8.7673,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;3.9931,.3095,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;2.9982,.2091,0;-1.7564,9.6845,0;.5007,1.5426,0;1.5573,-2.992,0;3.0494,-2.8446,0;3.8226,2.6926,0;-3.8255,10.0598,0;3.0714,3.9902,0;3.0699,1.3898,0;.6783,-1.7773,0;3.668,-1.4731,0;-3.4974,8.5047,0;.8174,2.6933,0;-2.4488,10.8493,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;4.0434,-.188,0;3.9429,.807,0;4.4906,.3597,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;
Duplicates	CHEMBL5194124_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194124_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194124_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194124_s0.sdf